[gmx-users] PMF trails off to infinity.

[Laura Kingsley]

Hello,

I am using steered MD and umbrella sampling to generate a PMF profile for pulling a small ligand 3 nm.  As I pull the ligand from 3A toward 0 A, the PMF starts  a dramatic uphill climb. This does not agree with the force profile which seems to level out. Any ideas about what might be going wrong here? I am thinking this probably isn't correct, but I don't know where I've messed up. Thanks! I can attach the graphs if necessary.

- Laura



-- 
Laura Kingsley

Graduate Student
Medicinal Chemistry and Molecular Pharmacology
Purdue University
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